MMsINC Database Search


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MMsINC code: MMs00129669

Type: Neutral
Formula: C₁₄H₁₃N₅OS

SMILES:

S(CC(=O)N)c1ncnc2n(ncc12)-c1ccccc1C

InChI:

InChI=1/C14H13N5OS/c1-9-4-2-3-5-11(9)19-13-10(6-18-19)14(17-8-16-13)21-7-12(15)20/h2-6,8H,7H2,1H3,(H2,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2733 kcal/mol

Physical Properties
Molecular Weight: 299.358 g/mol	logS: -4.82452	SlogP: 1.70132	Reactive groups: 0

Topological Properties
Globularity: 0.0279236	Sterimol/B1: 2.16479	Sterimol/B2: 2.25268	Sterimol/B3: 3.74787
Sterimol/B4: 6.50315	Sterimol/L: 17.3051

Surface and Volume Properties
Accessible surface: 525.871	Positive charged surface: 334.762	Negative charged surface: 185.743	Volume: 268.125
Hydrophobic surface: 325.408	Hydrophilic surface: 200.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.